[4-(1,3-Benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone
| Internal ID | 6ef1cf77-b7b0-4c03-8697-ea595ab8acd6 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone |
| SMILES (Canonical) | C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 |
| SMILES (Isomeric) | C1CCN(C1)C(=O)C2C=CC(C(C2C=CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCC5)C6=CC7=C(C=C6)OCO7 |
| InChI | InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2 |
| InChI Key | IEIIDTPGDULIBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H34N2O6 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.24168681 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [4-(1,3-Benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone](https://plantaedb.com/storage/docs/compounds/2023/11/559751a0-802c-11ee-b6f8-df075ec07fee.jpg "2D Structure of [4-(1,3-Benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | - | 0.7317 | 73.17% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7740 | 77.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6914 | 69.14% |
| BSEP inhibitior | + | 0.9839 | 98.39% |
| P-glycoprotein inhibitior | + | 0.9341 | 93.41% |
| P-glycoprotein substrate | - | 0.8036 | 80.36% |
| CYP3A4 substrate | + | 0.5383 | 53.83% |
| CYP2C9 substrate | + | 0.6190 | 61.90% |
| CYP2D6 substrate | - | 0.8222 | 82.22% |
| CYP3A4 inhibition | + | 0.9128 | 91.28% |
| CYP2C9 inhibition | - | 0.6643 | 66.43% |
| CYP2C19 inhibition | - | 0.5683 | 56.83% |
| CYP2D6 inhibition | - | 0.6694 | 66.94% |
| CYP1A2 inhibition | + | 0.5179 | 51.79% |
| CYP2C8 inhibition | - | 0.6904 | 69.04% |
| CYP inhibitory promiscuity | + | 0.7390 | 73.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5467 | 54.67% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8462 | 84.62% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6304 | 63.04% |
| skin sensitisation | - | 0.8725 | 87.25% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7504 | 75.04% |
| Acute Oral Toxicity (c) | III | 0.7121 | 71.21% |
| Estrogen receptor binding | + | 0.7142 | 71.42% |
| Androgen receptor binding | + | 0.7798 | 77.98% |
| Thyroid receptor binding | + | 0.5214 | 52.14% |
| Glucocorticoid receptor binding | + | 0.6960 | 69.60% |
| Aromatase binding | + | 0.5230 | 52.30% |
| PPAR gamma | - | 0.4897 | 48.97% |
| Honey bee toxicity | - | 0.8483 | 84.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.66% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.95% | 89.63% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.15% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.57% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.81% | 94.45% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.42% | 92.51% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.32% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.27% | 90.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.11% | 96.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.01% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.19% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 162945749 |
| LOTUS | LTS0006670 |
| wikiData | Q105111786 |